CID 109363

Didecyl 2,4,4-trimethyladipate

Structural Information

Molecular Formula
C29H56O4
SMILES
CCCCCCCCCCOC(=O)CC(C)CC(C)(C)C(=O)OCCCCCCCCCC
InChI
InChI=1S/C29H56O4/c1-6-8-10-12-14-16-18-20-22-32-27(30)24-26(3)25-29(4,5)28(31)33-23-21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3
InChIKey
ULIAJZKJMGCSRB-UHFFFAOYSA-N
Compound name
didecyl 2,2,4-trimethylhexanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

468.41785 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.42513 225.8
[M+Na]+ 491.40707 232.9
[M-H]- 467.41057 216.7
[M+NH4]+ 486.45167 231.1
[M+K]+ 507.38101 233.1
[M+H-H2O]+ 451.41511 226.2
[M+HCOO]- 513.41605 233.1
[M+CH3COO]- 527.43170 242.7
[M+Na-2H]- 489.39252 214.3
[M]+ 468.41730 228.7
[M]- 468.41840 228.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe